About tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane (PubChem CID 177335121) has the molecular formula C30H43FN4O3
and a molecular weight of 526.70 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane.
Molecular Properties
| Compound Name | tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane |
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| PubChem CID | 177335121 |
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| Molecular Formula | C30H43FN4O3 |
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| Molecular Weight | 526.70 g/mol |
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| Exact Mass | 526.33 |
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| IUPAC Name | tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane |
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| SMILES | CC.CC.CC(C)(C)OC(=O)N1Cc2cc(CO)ccc2C(N2CCN(c3ccc(C#N)cc3F)CC2)C1 |
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| InChI | InChI=1S/C26H31FN4O3.2C2H6/c1-26(2,3)34-25(33)31-15-20-12-19(17-32)4-6-21(20)24(16-31)30-10-8-29(9-11-30)23-7-5-18(14-28)13-22(23)27;2*1-2/h4-7,12-13,24,32H,8-11,15-17H2,1-3H3;2*1-2H3 |
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| InChIKey | IYMHKODTERUWMX-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 80.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.70 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane (CID 177335121) is tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1Cc2cc(CO)ccc2C(N2CCN(c3ccc(C#N)cc3F)CC2)C1.
What is the InChIKey of tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The InChIKey is IYMHKODTERUWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3.2C2H6/c1-26(2,3)34-25(33)31-15-20-12-19(17-32)4-6-21(20)24(16-31)30-10-8-29(9-11-30)23-7-5-18(14-28)13-22(23)27;2*1-2/h4-7,12-13,24,32H,8-11,15-17H2,1-3H3;2*1-2H3.
What are the key properties of tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane has a molecular weight of 526.70 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane is sourced from PubChem (CID 177335121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).